5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

C9H10Cl2F5N5O — CID 166399540

IUPAC5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCCn1nc(C(F)(F)F)c(C(=O)N=C(N)N)c1C(F)(F)Cl.Cl
InChIInChI=1S/C9H9ClF5N5O.ClH/c1-2-20-5(8(10,11)12)3(6(21)18-7(16)17)4(19-20)9(13,14)15;/h2H2,1H3,(H4,16,17,18,21);1H
InChIKeyPUFPITOQRGJIEX-UHFFFAOYSA-N
MW370.11 g/mol
LogP2.05
Rot. Bonds3

About 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 166399540) has the molecular formula C9H10Cl2F5N5O and a molecular weight of 370.11 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID166399540
Molecular FormulaC9H10Cl2F5N5O
Molecular Weight370.11 g/mol
Exact Mass369.02
IUPAC Name5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCCn1nc(C(F)(F)F)c(C(=O)N=C(N)N)c1C(F)(F)Cl.Cl
InChIInChI=1S/C9H9ClF5N5O.ClH/c1-2-20-5(8(10,11)12)3(6(21)18-7(16)17)4(19-20)9(13,14)15;/h2H2,1H3,(H4,16,17,18,21);1H
InChIKeyPUFPITOQRGJIEX-UHFFFAOYSA-N
XLogP2.05
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.11
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 175740499
1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
CID 87803867
1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
CID 71874105
2-[4-bromo-5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 178084541
5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 66021181
4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile
CID 162597912
1-[4-(1-fluoroethenyl)-1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2-hydrazinylideneethanone
CID 148603618
1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-6-one
CID 118357717
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl chloride
CID 19620719
5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 63272194
1-methyl-5-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 151575935
2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 22446891

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (CID 166399540) is 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is CCn1nc(C(F)(F)F)c(C(=O)N=C(N)N)c1C(F)(F)Cl.Cl.
What is the InChIKey of 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is PUFPITOQRGJIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF5N5O.ClH/c1-2-20-5(8(10,11)12)3(6(21)18-7(16)17)4(19-20)9(13,14)15;/h2H2,1H3,(H4,16,17,18,21);1H.
What are the key properties of 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 370.11 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-N-(diaminomethylidene)-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 166399540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).